N-[2-(4-methoxybenzenesulfonamido)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 529984
• Molecular Formular: C16H22N4O4S
• Molecular Mass: 366.43528
• Monoisotopic Mass: 366.1361762
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NCCNC(=O)c1cn(nc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCCNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C16H22N4O4S/c1-12(2)20-11-13(10-18-20)16(21)17-8-9-19-25(22,23)15-6-4-14(24-3)5-7-15/h4-7,10-12,19H,8-9H2,1-3H3,(H,17,21)
• InChIKey: ANPATIXWYYBICE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxybenzenesulfonamido)ethyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-isopropyl-N-[2-(4-methoxybenzenesulfonamido)ethyl]pyrazole-4-carboxamide
• Synonyms: 1-isopropyl-N-(2-{[(4-methoxyphenyl)sulfonyl]amino}ethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.4491005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.72254515
• LogD (pH = 7.4): 0.72221804
• Log P: 0.72256166
• Molar Refractivity: 105.7107 cm^3
• Polarizability: 36.563843 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.69
• LOG S: -3.31
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7